Slurm: Templates¶

#!/bin/bash
#<add appropriate SBATCH arguments>

tgt_out=DONE

create_input(){
  cat << EOF > input
&CONTROL
  calculation = "scf",
  restart_mode = "from_scratch",
  pseudo_dir = ".."
  tstress = .true.
  tprnfor = .true.
/
&SYSTEM
   ibrav     = 0
   nat       = 288
   ntyp      = 2
   ecutwfc   = 85.0
/
&ELECTRONS
/
EOF
cat $tmpl >> input
}

run_a_job(){
  mkdir -p $WK_d
  cd $WK_d
  create_input

  export OMP_NUM_THREADS=2
  # 1 PM-CPU node has 128 cores (broken down to 128 MPI * 2 OpenMP-hyperthreads)
  srun -u -n 128 -N 1 -c 2 $PW < input  > output || exit 1

  touch $tgt_out
  cd ..
}

for i in supercell-*.in
do
  tmpl=`realpath $i`
  WK_d=scr.$i
  if [[ ! -f $WK_d/$tgt_out ]]; then
    while [[ `jobs | wc -l` -ge $[SLURM_JOB_NUM_NODES] ]];
    do
      sleep 1
    done
    run_a_job &
  fi
done

wait